schrodinger.application.desmond.license module

Module for license related code in Desmond workflows.

Copyright Schrodinger LLC, All Rights Reserved.

exception schrodinger.application.desmond.license.Model2CheckoutError

Bases: Exception

schrodinger.application.desmond.license.add_fep_lic(args: List[str]) List[str]

Add the command line arguments to properly handle the FEP GPU license.

NOTE: If the same license is present with a different number of tokens, this will override the current value.

Parameters
  • args – List of command line arguments. This function will look into args for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.

  • use_custom_charges – Set to True when using custom charges (F16).

Returns

The updated command.

schrodinger.application.desmond.license.add_md_lic(args: List[str]) List[str]

Add the command line arguments to properly handle the MD GPU license.

NOTE: If the same license is present with a different number of tokens, this will override the current value.

Parameters

args – List of command line arguments. This function will look into args for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.

Returns

The updated command.

schrodinger.application.desmond.license.add_watermap_lic(args: List[str]) List[str]

Add the command line arguments to properly handle the Watermap GPU license.

NOTE: If the same license is present with a different number of tokens, this will override the current value.

Parameters

args – List of command line arguments. This function will look into args for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.

Returns

The updated command.

schrodinger.application.desmond.license.protein_mutation_lics() List[str]

Return the license strings needed for Plop/Macromodel, used in the protein mutation generator stage.

schrodinger.application.desmond.license.epik_lic() str

Return the license string needed for Epik, used in constant pH.

schrodinger.application.desmond.license.fep_lic(host: str) str

Return the license string for FEP GPU, given the -HOST value.

schrodinger.application.desmond.license.md_lic(host: str) str

Return the license string for MD GPU, given the -HOST value.

schrodinger.application.desmond.license.watermap_lic(host: str) str

Return the license string for Watermap GPU, given the -HOST value.

schrodinger.application.desmond.license.has_model2_file() bool
schrodinger.application.desmond.license.is_model2_server_available() bool
schrodinger.application.desmond.license.checkout_model2_compounds(num_compounds: int, product: schrodinger.application.desmond.constants.PRODUCT)

Checkout the specified number of model2 compounds.

Parameters

product – Name of the product to use.

schrodinger.application.desmond.license.get_host(args: List[str]) str

Return the value for the -HOST argument if found, otherwise default to ‘localhost:1’.